[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate

C23H32N2O5S — CID 42776170

IUPAC[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C23H32N2O5S/c1-7-17(4)25(23(26)24-20-11-9-19(10-12-20)16(2)3)15-18-8-13-21(29-5)22(14-18)30-31(6,27)28/h8-14,16-17H,7,15H2,1-6H3,(H,24,26)
InChIKeyGYIXOLAPPGPJSN-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.99
Rot. Bonds9

About [5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 42776170) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is [5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID42776170
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C23H32N2O5S/c1-7-17(4)25(23(26)24-20-11-9-19(10-12-20)16(2)3)15-18-8-13-21(29-5)22(14-18)30-31(6,27)28/h8-14,16-17H,7,15H2,1-6H3,(H,24,26)
InChIKeyGYIXOLAPPGPJSN-UHFFFAOYSA-N
XLogP4.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate with MolForge

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Related Compounds

[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3624258
[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 7238726
[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3931650
[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7262238
[5-[[butan-2-yl-[(3,4-dimethylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4178483
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7493449
[5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4615518
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015
[5-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 92961143
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123276

Frequently Asked Questions

What is the IUPAC name of [5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 42776170) is [5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate is CCC(C)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of [5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is GYIXOLAPPGPJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-7-17(4)25(23(26)24-20-11-9-19(10-12-20)16(2)3)15-18-8-13-21(29-5)22(14-18)30-31(6,27)28/h8-14,16-17H,7,15H2,1-6H3,(H,24,26).
What are the key properties of [5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 448.59 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 42776170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).